model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_oI48_72_3j_3j path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (0 0 0) to (21.6124 6.1655 4.2179) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 72 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 24 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.025 seconds Changing box ... triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) Setting atom values ... 24 settings made for charge Setting atom values ... 24 settings made for charge Setting atom values ... 24 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (21.504338 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366948 estimated absolute RMS force accuracy = 1.7107804e-05 estimated relative force accuracy = 1.1880712e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 2 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6670354 -13.606636 -28195.183 -20214.967 -23675.609 -9.5654908e-10 -1.4233009e-08 -3.5036622e-09 -13.606636 -28195.183 -20214.967 -23675.609 -9.5654908e-10 -1.4233009e-08 -3.5036622e-09 Loop time of 2.284e-06 on 1 procs for 0 steps with 72 atoms 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.284e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209332 ave 209332 max 209332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209332 Ave neighs/atom = 2907.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.509741 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.509741 6.1362139 4.197865) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366692 estimated absolute RMS force accuracy = 1.7106371e-05 estimated relative force accuracy = 1.1879717e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6685518 -13.606543 -29508.461 -21398.622 -25104.374 6.2451975e-09 2.2617071e-09 2.9522373e-10 -13.606543 -29508.461 -21398.622 -25104.374 6.2451975e-09 2.2617071e-09 2.9522373e-10 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 186.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209228 ave 209228 max 209228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209228 Ave neighs/atom = 2905.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.515144 6.1362139 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.197865) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.515144 6.1377552 4.1989194) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366435 estimated absolute RMS force accuracy = 1.7104946e-05 estimated relative force accuracy = 1.1878728e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.670068 -13.606452 -30814.86 -22579.516 -26531.187 -1.7773526e-09 -9.2778691e-09 -2.9394662e-09 -13.606452 -30814.86 -22579.516 -26531.187 -1.7773526e-09 -9.2778691e-09 -2.9394662e-09 Loop time of 1.202e-06 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.202e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209028 ave 209028 max 209028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209028 Ave neighs/atom = 2903.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.520547 6.1377552 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1989194) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.520547 6.1392966 4.1999739) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366179 estimated absolute RMS force accuracy = 1.7103529e-05 estimated relative force accuracy = 1.1877744e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6715816 -13.606352 -32117.07 -23757.309 -27949.89 7.0225647e-09 7.1470275e-09 1.4762396e-09 -13.606352 -32117.07 -23757.309 -27949.89 7.0225647e-09 7.1470275e-09 1.4762396e-09 Loop time of 1.142e-06 on 1 procs for 0 steps with 72 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208940 ave 208940 max 208940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208940 Ave neighs/atom = 2901.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.52595 6.1392966 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.1999739) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.52595 6.140838 4.2010284) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365922 estimated absolute RMS force accuracy = 1.7102121e-05 estimated relative force accuracy = 1.1876765e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6730815 -13.606248 -33416.766 -24929.392 -29365.765 -2.2978715e-09 1.6841606e-09 2.1508391e-10 -13.606248 -33416.766 -24929.392 -29365.765 -2.2978715e-09 1.6841606e-09 2.1508391e-10 Loop time of 1.192e-06 on 1 procs for 0 steps with 72 atoms 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208808 ave 208808 max 208808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208808 Ave neighs/atom = 2900.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.531353 6.140838 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2010284) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.531353 6.1423794 4.2020829) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365666 estimated absolute RMS force accuracy = 1.710072e-05 estimated relative force accuracy = 1.1875793e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.674584 -13.606139 -34711.77 -26098.679 -30778.209 -7.5191768e-09 -1.643916e-09 -7.0522193e-10 -13.606139 -34711.77 -26098.679 -30778.209 -7.5191768e-09 -1.643916e-09 -7.0522193e-10 Loop time of 1.172e-06 on 1 procs for 0 steps with 72 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208696 ave 208696 max 208696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208696 Ave neighs/atom = 2898.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.536757 6.1423794 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2020829) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.536757 6.1439207 4.2031373) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836541 estimated absolute RMS force accuracy = 1.7099328e-05 estimated relative force accuracy = 1.1874826e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6760836 -13.606029 -36001.388 -27265.251 -32182.642 4.5251027e-09 -4.4815603e-09 -1.398054e-09 -13.606029 -36001.388 -27265.251 -32182.642 4.5251027e-09 -4.4815603e-09 -1.398054e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208568 ave 208568 max 208568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208568 Ave neighs/atom = 2896.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.54216 6.1439207 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2031373) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.54216 6.1454621 4.2041918) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365154 estimated absolute RMS force accuracy = 1.7097944e-05 estimated relative force accuracy = 1.1873865e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6775786 -13.605907 -37286.498 -28424.892 -33583.61 6.7875347e-09 5.9151384e-09 2.3051537e-09 -13.605907 -37286.498 -28424.892 -33583.61 6.7875347e-09 5.9151384e-09 2.3051537e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 305.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208504 ave 208504 max 208504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208504 Ave neighs/atom = 2895.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.547563 6.1454621 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2041918) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.547563 6.1470035 4.2052463) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364898 estimated absolute RMS force accuracy = 1.7096569e-05 estimated relative force accuracy = 1.187291e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6790577 -13.605784 -38570.334 -29581.493 -34985.587 4.3185772e-09 -5.0587746e-09 -4.8194872e-10 -13.605784 -38570.334 -29581.493 -34985.587 4.3185772e-09 -5.0587746e-09 -4.8194872e-10 Loop time of 1.343e-06 on 1 procs for 0 steps with 72 atoms 148.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.343e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208232 ave 208232 max 208232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208232 Ave neighs/atom = 2892.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.552966 6.1470035 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2052463) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.552966 6.1485449 4.2063008) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364642 estimated absolute RMS force accuracy = 1.7095202e-05 estimated relative force accuracy = 1.1871961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6805407 -13.605662 -39850.305 -30737.359 -36379.332 1.9357462e-09 3.3064083e-09 1.6680384e-09 -13.605662 -39850.305 -30737.359 -36379.332 1.9357462e-09 3.3064083e-09 1.6680384e-09 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208024 ave 208024 max 208024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208024 Ave neighs/atom = 2889.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.558369 6.1485449 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2063008) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.558369 6.1500862 4.2073552) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18364386 estimated absolute RMS force accuracy = 1.7093844e-05 estimated relative force accuracy = 1.1871017e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6820297 -13.605529 -41123.914 -31889.888 -37767.445 -6.3604004e-09 -5.1645812e-09 -9.8249773e-10 -13.605529 -41123.914 -31889.888 -37767.445 -6.3604004e-09 -5.1645812e-09 -9.8249773e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207224 ave 207224 max 207224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207224 Ave neighs/atom = 2878.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.563772 6.1500862 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2073552) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.563772 6.1516276 4.2084097) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836413 estimated absolute RMS force accuracy = 1.7092494e-05 estimated relative force accuracy = 1.187008e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6835015 -13.605389 -42394.016 -33037.946 -39153.07 -5.2563996e-10 6.3297234e-09 2.2500777e-09 -13.605389 -42394.016 -33037.946 -39153.07 -5.2563996e-10 6.3297234e-09 2.2500777e-09 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206832 ave 206832 max 206832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206832 Ave neighs/atom = 2872.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.569175 6.1516276 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2084097) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.569175 6.153169 4.2094642) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363874 estimated absolute RMS force accuracy = 1.7091154e-05 estimated relative force accuracy = 1.1869149e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6849711 -13.605251 -43663.464 -34183.011 -40532.44 -4.4285861e-09 1.9064098e-09 1.229241e-09 -13.605251 -43663.464 -34183.011 -40532.44 -4.4285861e-09 1.9064098e-09 1.229241e-09 Loop time of 1.263e-06 on 1 procs for 0 steps with 72 atoms 158.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.263e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206736 ave 206736 max 206736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206736 Ave neighs/atom = 2871.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.574578 6.153169 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2094642) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.574578 6.1547104 4.2105187) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363619 estimated absolute RMS force accuracy = 1.7089822e-05 estimated relative force accuracy = 1.1868224e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.686432 -13.605108 -44926.142 -35323.134 -41908.143 1.0284668e-09 -1.3653005e-08 -4.176611e-09 -13.605108 -44926.142 -35323.134 -41908.143 1.0284668e-09 -1.3653005e-08 -4.176611e-09 Loop time of 1.253e-06 on 1 procs for 0 steps with 72 atoms 159.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206608 ave 206608 max 206608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206608 Ave neighs/atom = 2869.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.579981 6.1547104 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2105187) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.579981 6.1562517 4.2115731) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363363 estimated absolute RMS force accuracy = 1.7088499e-05 estimated relative force accuracy = 1.1867306e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6879003 -13.604955 -46184.05 -36459.121 -43278.573 -1.2608625e-09 -7.1239832e-09 -1.5891686e-09 -13.604955 -46184.05 -36459.121 -43278.573 -1.2608625e-09 -7.1239832e-09 -1.5891686e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 72 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206360 ave 206360 max 206360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206360 Ave neighs/atom = 2866.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.585384 6.1562517 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2115731) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.585384 6.1577931 4.2126276) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18363107 estimated absolute RMS force accuracy = 1.7087186e-05 estimated relative force accuracy = 1.1866394e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6893495 -13.604793 -47437.522 -37591.894 -44642.652 1.9615643e-09 -7.9010211e-09 -2.6123278e-09 -13.604793 -47437.522 -37591.894 -44642.652 1.9615643e-09 -7.9010211e-09 -2.6123278e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206296 ave 206296 max 206296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206296 Ave neighs/atom = 2865.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.590788 6.1577931 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2126276) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.590788 6.1593345 4.2136821) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362852 estimated absolute RMS force accuracy = 1.7085881e-05 estimated relative force accuracy = 1.1865488e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6907932 -13.60464 -48689.37 -38722.705 -46006.34 1.8060122e-09 -1.154855e-08 -3.2774302e-09 -13.60464 -48689.37 -38722.705 -46006.34 1.8060122e-09 -1.154855e-08 -3.2774302e-09 Loop time of 1.222e-06 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206280 ave 206280 max 206280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206280 Ave neighs/atom = 2865 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.596191 6.1593345 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2136821) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.596191 6.1608759 4.2147366) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362596 estimated absolute RMS force accuracy = 1.7084586e-05 estimated relative force accuracy = 1.1864589e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6922422 -13.604479 -49936.704 -39851.329 -47366.539 1.0483644e-09 -1.2948176e-08 -2.9864868e-09 -13.604479 -49936.704 -39851.329 -47366.539 1.0483644e-09 -1.2948176e-08 -2.9864868e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 72 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205816 ave 205816 max 205816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205816 Ave neighs/atom = 2858.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.601594 6.1608759 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.2147366) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.601594 6.1624172 4.215791) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362341 estimated absolute RMS force accuracy = 1.7083301e-05 estimated relative force accuracy = 1.1863696e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6936862 -13.604301 -51177.605 -40971.744 -48717.597 -8.2453251e-09 -5.5914127e-09 -2.2568292e-09 -13.604301 -51177.605 -40971.744 -48717.597 -8.2453251e-09 -5.5914127e-09 -2.2568292e-09 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205752 ave 205752 max 205752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205752 Ave neighs/atom = 2857.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.606997 6.1624172 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.215791) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.606997 6.1639586 4.2168455) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18362085 estimated absolute RMS force accuracy = 1.7082025e-05 estimated relative force accuracy = 1.186281e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6951123 -13.604131 -52417.166 -42090.601 -50067.338 3.6673722e-09 -1.739796e-10 -3.7292309e-10 -13.604131 -52417.166 -42090.601 -50067.338 3.6673722e-09 -1.739796e-10 -3.7292309e-10 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205544 ave 205544 max 205544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205544 Ave neighs/atom = 2854.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.6124 6.1639586 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2168455) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.6124 6.1655 4.2179) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836183 estimated absolute RMS force accuracy = 1.7080759e-05 estimated relative force accuracy = 1.186193e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6965487 -13.603956 -53653.485 -43204.927 -51411.589 -9.2478922e-09 -1.8712188e-09 -1.4786974e-09 -13.603956 -53653.485 -43204.927 -51411.589 -9.2478922e-09 -1.8712188e-09 -1.4786974e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 302.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205192 ave 205192 max 205192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205192 Ave neighs/atom = 2849.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.617803 6.1655 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.617803 6.1670414 4.2189545) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361575 estimated absolute RMS force accuracy = 1.7079502e-05 estimated relative force accuracy = 1.1861058e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.697985 -13.603772 -54885.091 -44317.458 -52752.106 4.9252164e-09 1.1077165e-08 3.1165856e-09 -13.603772 -54885.091 -44317.458 -52752.106 4.9252164e-09 1.1077165e-08 3.1165856e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205112 ave 205112 max 205112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205112 Ave neighs/atom = 2848.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.623206 6.1670414 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2189545) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.623206 6.1685827 4.2200089) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836132 estimated absolute RMS force accuracy = 1.7078255e-05 estimated relative force accuracy = 1.1860192e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6993959 -13.603583 -56110.697 -45424.616 -54087.237 -2.319706e-09 2.0084168e-09 4.2945767e-10 -13.603583 -56110.697 -45424.616 -54087.237 -2.319706e-09 2.0084168e-09 4.2945767e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 214.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205096 ave 205096 max 205096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205096 Ave neighs/atom = 2848.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.628609 6.1685827 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2200089) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.628609 6.1701241 4.2210634) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18361065 estimated absolute RMS force accuracy = 1.7077019e-05 estimated relative force accuracy = 1.1859333e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7008126 -13.603393 -57334.481 -46528.003 -55418.873 -1.2137298e-09 7.4163135e-09 2.1461229e-09 -13.603393 -57334.481 -46528.003 -55418.873 -1.2137298e-09 7.4163135e-09 2.1461229e-09 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205064 ave 205064 max 205064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205064 Ave neighs/atom = 2848.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.634012 6.1701241 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2210634) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.634012 6.1716655 4.2221179) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836081 estimated absolute RMS force accuracy = 1.7075792e-05 estimated relative force accuracy = 1.1858481e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7022315 -13.603199 -58555.802 -47627.583 -56745.363 -3.875207e-10 2.5413132e-09 -2.8977314e-10 -13.603199 -58555.802 -47627.583 -56745.363 -3.875207e-10 2.5413132e-09 -2.8977314e-10 Loop time of 8.61e-07 on 1 procs for 0 steps with 72 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204856 ave 204856 max 204856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204856 Ave neighs/atom = 2845.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.639415 6.1716655 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2221179) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.639415 6.1732069 4.2231724) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360555 estimated absolute RMS force accuracy = 1.7074576e-05 estimated relative force accuracy = 1.1857637e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7036415 -13.602995 -59769.352 -48724.799 -58067.204 -3.621138e-09 -9.0837092e-09 -2.5567561e-09 -13.602995 -59769.352 -48724.799 -58067.204 -3.621138e-09 -9.0837092e-09 -2.5567561e-09 Loop time of 1.163e-06 on 1 procs for 0 steps with 72 atoms 258.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.163e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204696 ave 204696 max 204696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204696 Ave neighs/atom = 2843 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.644819 6.1732069 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2231724) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.644819 6.1747482 4.2242268) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183603 estimated absolute RMS force accuracy = 1.707337e-05 estimated relative force accuracy = 1.1856799e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7050387 -13.602784 -60979.726 -49817.904 -59385.368 1.5029139e-09 -8.0103163e-09 -1.8278916e-09 -13.602784 -60979.726 -49817.904 -59385.368 1.5029139e-09 -8.0103163e-09 -1.8278916e-09 Loop time of 1.071e-06 on 1 procs for 0 steps with 72 atoms 280.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.071e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204376 ave 204376 max 204376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204376 Ave neighs/atom = 2838.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.650222 6.1747482 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2242268) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.650222 6.1762896 4.2252813) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18360045 estimated absolute RMS force accuracy = 1.7072174e-05 estimated relative force accuracy = 1.1855969e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7064421 -13.602582 -62189.267 -50907.793 -60699.284 1.7938574e-09 -1.709283e-08 -4.7291198e-09 -13.602582 -62189.267 -50907.793 -60699.284 1.7938574e-09 -1.709283e-08 -4.7291198e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 72 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204224 ave 204224 max 204224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204224 Ave neighs/atom = 2836.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.655625 6.1762896 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2252813) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.655625 6.177831 4.2263358) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835979 estimated absolute RMS force accuracy = 1.7070989e-05 estimated relative force accuracy = 1.1855146e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7078455 -13.602365 -63391.697 -51993.969 -62007.915 -3.0075738e-09 -1.8515637e-08 -5.1559854e-09 -13.602365 -63391.697 -51993.969 -62007.915 -3.0075738e-09 -1.8515637e-08 -5.1559854e-09 Loop time of 1.093e-06 on 1 procs for 0 steps with 72 atoms 183.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.093e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204128 ave 204128 max 204128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204128 Ave neighs/atom = 2835.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.661028 6.177831 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2263358) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.661028 6.1793724 4.2273903) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359535 estimated absolute RMS force accuracy = 1.7069814e-05 estimated relative force accuracy = 1.185433e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7092368 -13.602142 -64589.526 -53076.254 -63309.981 -2.929965e-09 -5.1365313e-09 -1.3802015e-09 -13.602142 -64589.526 -53076.254 -63309.981 -2.929965e-09 -5.1365313e-09 -1.3802015e-09 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203968 ave 203968 max 203968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203968 Ave neighs/atom = 2832.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.666431 6.1793724 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2273903) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.666431 6.1809137 4.2284447) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1835928 estimated absolute RMS force accuracy = 1.7068651e-05 estimated relative force accuracy = 1.1853522e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.710618 -13.601919 -65784.109 -54154.931 -64610.837 7.1507311e-09 -6.1860197e-10 -7.1896228e-10 -13.601919 -65784.109 -54154.931 -64610.837 7.1507311e-09 -6.1860197e-10 -7.1896228e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203824 ave 203824 max 203824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203824 Ave neighs/atom = 2830.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.671834 6.1809137 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2284447) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.671834 6.1824551 4.2294992) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18359026 estimated absolute RMS force accuracy = 1.7067498e-05 estimated relative force accuracy = 1.1852721e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7120089 -13.601692 -66974.542 -55230.472 -65908.33 -3.5429274e-09 1.7333517e-08 4.5724396e-09 -13.601692 -66974.542 -55230.472 -65908.33 -3.5429274e-09 1.7333517e-08 4.5724396e-09 Loop time of 1.143e-06 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203728 ave 203728 max 203728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203728 Ave neighs/atom = 2829.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.677237 6.1824551 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2294992) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.677237 6.1839965 4.2305537) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358771 estimated absolute RMS force accuracy = 1.7066356e-05 estimated relative force accuracy = 1.1851928e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7133885 -13.60146 -68162.156 -56303.26 -67200.731 2.4052317e-09 -6.5528783e-09 -1.7606971e-09 -13.60146 -68162.156 -56303.26 -67200.731 2.4052317e-09 -6.5528783e-09 -1.7606971e-09 Loop time of 1.794e-06 on 1 procs for 0 steps with 72 atoms 278.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.794e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203600 ave 203600 max 203600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203600 Ave neighs/atom = 2827.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.68264 6.1839965 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2305537) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.68264 6.1855379 4.2316082) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358517 estimated absolute RMS force accuracy = 1.7065226e-05 estimated relative force accuracy = 1.1851143e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7147596 -13.601222 -69344.241 -57372.286 -68487.658 -1.0633995e-09 -1.3260165e-08 -3.7049735e-09 -13.601222 -69344.241 -57372.286 -68487.658 -1.0633995e-09 -1.3260165e-08 -3.7049735e-09 Loop time of 1.112e-06 on 1 procs for 0 steps with 72 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203472 ave 203472 max 203472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203472 Ave neighs/atom = 2826 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.688043 6.1855379 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2316082) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.688043 6.1870792 4.2326626) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358262 estimated absolute RMS force accuracy = 1.7064106e-05 estimated relative force accuracy = 1.1850366e-06 KSpace vectors: actual max1d max3d = 39 5 665 kxmax kymax kzmax = 5 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7161327 -13.600977 -70523.733 -58436.852 -69769.425 -1.0745269e-08 -7.6724158e-10 -2.8712702e-10 -13.600977 -70523.733 -58436.852 -69769.425 -1.0745269e-08 -7.6724158e-10 -2.8712702e-10 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203376 ave 203376 max 203376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203376 Ave neighs/atom = 2824.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.693446 6.1870792 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2326626) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.693446 6.1886206 4.2337171) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18358008 estimated absolute RMS force accuracy = 1.7062998e-05 estimated relative force accuracy = 1.1849597e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7174986 -13.600734 -71700.345 -59498.711 -71049.298 6.3769581e-09 -6.5168144e-09 -1.8336478e-09 -13.600734 -71700.345 -59498.711 -71049.298 6.3769581e-09 -6.5168144e-09 -1.8336478e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203144 ave 203144 max 203144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203144 Ave neighs/atom = 2821.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.69885 6.1886206 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2337171) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.69885 6.190162 4.2347716) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357753 estimated absolute RMS force accuracy = 1.7061902e-05 estimated relative force accuracy = 1.1848835e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.71886 -13.600488 -72873.778 -60558.556 -72325.955 1.8653817e-09 -9.4151882e-09 -2.9273413e-09 -13.600488 -72873.778 -60558.556 -72325.955 1.8653817e-09 -9.4151882e-09 -2.9273413e-09 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 186.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202600 ave 202600 max 202600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202600 Ave neighs/atom = 2813.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.704253 6.190162 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2347716) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.704253 6.1917034 4.2358261) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357499 estimated absolute RMS force accuracy = 1.7060817e-05 estimated relative force accuracy = 1.1848082e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7202088 -13.600224 -74040.825 -61612.433 -73596.249 -3.1920283e-10 2.8056618e-09 5.2251972e-10 -13.600224 -74040.825 -61612.433 -73596.249 -3.1920283e-10 2.8056618e-09 5.2251972e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202312 ave 202312 max 202312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202312 Ave neighs/atom = 2809.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.709656 6.1917034 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2358261) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.709656 6.1932447 4.2368805) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18357245 estimated absolute RMS force accuracy = 1.7059745e-05 estimated relative force accuracy = 1.1847337e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7215684 -13.599966 -75205.907 -62664.248 -74863.543 5.1480364e-09 6.6719602e-09 2.2334203e-09 -13.599966 -75205.907 -62664.248 -74863.543 5.1480364e-09 6.6719602e-09 2.2334203e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 201.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202096 ave 202096 max 202096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202096 Ave neighs/atom = 2806.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.715059 6.1932447 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.2368805) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.715059 6.1947861 4.237935) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356991 estimated absolute RMS force accuracy = 1.7058684e-05 estimated relative force accuracy = 1.18466e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7229202 -13.599711 -76368.129 -63713.703 -76127.023 3.0562064e-09 -8.9329848e-09 -2.3314528e-09 -13.599711 -76368.129 -63713.703 -76127.023 3.0562064e-09 -8.9329848e-09 -2.3314528e-09 Loop time of 1.533e-06 on 1 procs for 0 steps with 72 atoms 130.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.533e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201952 ave 201952 max 201952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201952 Ave neighs/atom = 2804.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (21.720462 6.1947861 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.237935) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.720462 6.1963275 4.2389895) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18356736 estimated absolute RMS force accuracy = 1.7057635e-05 estimated relative force accuracy = 1.1845872e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7242548 -13.599435 -77524.08 -64758.815 -77385.622 -6.3092167e-09 7.2010105e-09 1.6473808e-09 -13.599435 -77524.08 -64758.815 -77385.622 -6.3092167e-09 7.2010105e-09 1.6473808e-09 Loop time of 1.092e-06 on 1 procs for 0 steps with 72 atoms 183.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201840 ave 201840 max 201840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201840 Ave neighs/atom = 2803.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 24028.586432453623274 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (21.504338 6.1963275 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.2389895) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) triclinic box = (0 0 0) to (21.504338 6.1346725 4.1968105) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366948 estimated absolute RMS force accuracy = 1.7107804e-05 estimated relative force accuracy = 1.1880712e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 32.43 | 32.43 | 32.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -13.606636 -28195.183 -20214.967 -23675.609 -2.344506e-09 -1.0171154e-08 -2.9929637e-09 -13.606636 -28195.183 -20214.967 -23675.609 -2.344506e-09 -1.0171154e-08 -2.9929637e-09 62 0 -13.607453 -1471.1195 -355.16772 535.01231 -5.1284776e-09 -2.108133e-10 2.5159712e-10 -13.607453 -1471.1195 -355.16772 535.01231 -5.1284776e-09 -2.108133e-10 2.5159712e-10 Loop time of 0.671462 on 1 procs for 62 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6066363989375 -13.6074531288709 -13.6074531288709 Force two-norm initial, final = 14.514228 0.55048984 Force max component initial, final = 9.7431947 0.50471453 Final line search alpha, max atom move = 1.5479047e-06 7.8125e-07 Iterations, force evaluations = 62 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62697 | 0.62697 | 0.62697 | 0.0 | 93.37 Bond | 7.1483e-05 | 7.1483e-05 | 7.1483e-05 | 0.0 | 0.01 Kspace | 0.0025938 | 0.0025938 | 0.0025938 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 | 0.0 | 0.01 Other | | 0.02529 | | | 3.77 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209332 ave 209332 max 209332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209332 Ave neighs/atom = 2907.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 62 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 62 1.6377459 -13.607453 -1471.0793 -355.08894 535.04073 -2.2537835e-09 -5.2442105e-09 6.2640707e-10 -13.607453 -1471.0793 -355.08894 535.04073 -2.2537835e-09 -5.2442105e-09 6.2640707e-10 143 0.0020015932 -13.608781 -1088.2889 -302.12086 824.92092 0.00049871714 1.0800583e-08 4.2775853e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049871714 1.0800583e-08 4.2775853e-09 Loop time of 0.749594 on 1 procs for 81 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6074531037566 -13.6087809404016 -13.6087811249331 Force two-norm initial, final = 5.9863434 0.0098238236 Force max component initial, final = 1.6377459 0.0020015932 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 81 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72664 | 0.72664 | 0.72664 | 0.0 | 96.94 Bond | 7.0646e-05 | 7.0646e-05 | 7.0646e-05 | 0.0 | 0.01 Kspace | 0.002929 | 0.002929 | 0.002929 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00132 | | | 0.18 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211308 ave 211308 max 211308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211308 Ave neighs/atom = 2934.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.064257314 0.011243171 0.0073978204) to (21.332559 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073978204) to (21.332559 6.0928122 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1249734e-15) triclinic box = (0.064257314 0.011186956 0.0073608313) to (21.332559 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376564 estimated absolute RMS force accuracy = 1.716709e-05 estimated relative force accuracy = 1.1921884e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.045830476 -13.607796 27450.052 25349.337 31637.242 0.0011240697 -1.2467016e-08 -1.0726822e-09 -13.607796 27450.052 25349.337 31637.242 0.0011240697 -1.2467016e-08 -1.0726822e-09 Loop time of 1.092e-06 on 1 procs for 0 steps with 72 atoms 274.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.092e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214252 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 2975.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064273459 0.011186956 0.0073608313) to (21.337919 6.0928122 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073608313) to (21.337919 6.094343 4.1684656) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3052438e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8611589e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1093485e-15) triclinic box = (0.064273459 0.011189766 0.0073626807) to (21.337919 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376308 estimated absolute RMS force accuracy = 1.7165441e-05 estimated relative force accuracy = 1.1920739e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.043470589 -13.607904 25980.433 24027.777 30048.171 -0.021573209 -1.0425951e-08 -3.469346e-09 -13.607904 25980.433 24027.777 30048.171 -0.021573209 -1.0425951e-08 -3.469346e-09 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214252 ave 214252 max 214252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214252 Ave neighs/atom = 2975.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064289604 0.011189766 0.0073626807) to (21.343279 6.094343 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073626807) to (21.343279 6.0958739 4.169513) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3070793e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8623803e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.1101297e-15) triclinic box = (0.064289604 0.011192577 0.0073645302) to (21.343279 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376051 estimated absolute RMS force accuracy = 1.7163797e-05 estimated relative force accuracy = 1.1919597e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.041097704 -13.607991 24516.854 22712.389 28469.247 -0.0079822834 -5.4230512e-09 -1.9033937e-10 -13.607991 24516.854 22712.389 28469.247 -0.0079822834 -5.4230512e-09 -1.9033937e-10 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214148 ave 214148 max 214148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214148 Ave neighs/atom = 2974.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064305749 0.011192577 0.0073645302) to (21.348639 6.0958739 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073645302) to (21.348639 6.0974048 4.1705603) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3089147e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8636017e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.110911e-15) triclinic box = (0.064305749 0.011195388 0.0073663797) to (21.348639 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375795 estimated absolute RMS force accuracy = 1.7162159e-05 estimated relative force accuracy = 1.191846e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.038731948 -13.60807 23056.878 21400.641 26893.666 0.00068806817 -7.3566764e-09 5.5714792e-10 -13.60807 23056.878 21400.641 26893.666 0.00068806817 -7.3566764e-09 5.5714792e-10 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213860 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 2970.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064321894 0.011195388 0.0073663797) to (21.353999 6.0974048 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073663797) to (21.353999 6.0989356 4.1716077) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3107502e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8648231e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1116922e-15) triclinic box = (0.064321894 0.011198199 0.0073682291) to (21.353999 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375539 estimated absolute RMS force accuracy = 1.7160526e-05 estimated relative force accuracy = 1.1917326e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.036382157 -13.608157 21600.747 20091.463 25327.269 -0.0075998756 -1.3155752e-08 1.5800525e-10 -13.608157 21600.747 20091.463 25327.269 -0.0075998756 -1.3155752e-08 1.5800525e-10 Loop time of 1.222e-06 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213748 ave 213748 max 213748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213748 Ave neighs/atom = 2968.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064338039 0.011198199 0.0073682291) to (21.359359 6.0989356 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073682291) to (21.359359 6.1004665 4.172655) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3125857e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8660445e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1124735e-15) triclinic box = (0.064338039 0.011201009 0.0073700786) to (21.359359 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375283 estimated absolute RMS force accuracy = 1.7158899e-05 estimated relative force accuracy = 1.1916196e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.034040828 -13.608232 20150.094 18787.213 23760.134 -0.011617321 5.0011359e-09 -1.761638e-10 -13.608232 20150.094 18787.213 23760.134 -0.011617321 5.0011359e-09 -1.761638e-10 Loop time of 1.132e-06 on 1 procs for 0 steps with 72 atoms 176.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213668 ave 213668 max 213668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213668 Ave neighs/atom = 2967.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064354184 0.011201009 0.0073700786) to (21.364719 6.1004665 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.0073700786) to (21.364719 6.1019973 4.1737024) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3144212e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8672659e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1132547e-15) triclinic box = (0.064354184 0.01120382 0.007371928) to (21.364719 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375027 estimated absolute RMS force accuracy = 1.7157278e-05 estimated relative force accuracy = 1.191507e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.031688702 -13.608305 18702.491 17486.694 22195.638 -0.00091355321 -1.1077616e-09 -8.8187169e-10 -13.608305 18702.491 17486.694 22195.638 -0.00091355321 -1.1077616e-09 -8.8187169e-10 Loop time of 1.051e-06 on 1 procs for 0 steps with 72 atoms 190.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.051e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213404 ave 213404 max 213404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213404 Ave neighs/atom = 2963.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064370329 0.01120382 0.007371928) to (21.370079 6.1019973 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.007371928) to (21.370079 6.1035282 4.1747497) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3162567e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8684873e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1140359e-15) triclinic box = (0.064370329 0.011206631 0.0073737775) to (21.370079 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374771 estimated absolute RMS force accuracy = 1.7155663e-05 estimated relative force accuracy = 1.1913949e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029345777 -13.608364 17260.624 16189.793 20638.154 0.017485826 -5.5302537e-09 -4.3766587e-10 -13.608364 17260.624 16189.793 20638.154 0.017485826 -5.5302537e-09 -4.3766587e-10 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213020 ave 213020 max 213020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213020 Ave neighs/atom = 2958.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064386474 0.011206631 0.0073737775) to (21.375439 6.1035282 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073737775) to (21.375439 6.105059 4.1757971) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3180922e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8697087e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1148172e-15) triclinic box = (0.064386474 0.011209442 0.0073756269) to (21.375439 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374515 estimated absolute RMS force accuracy = 1.7154054e-05 estimated relative force accuracy = 1.1912831e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.027022558 -13.608429 15821.319 14896.483 19084.851 0.012499497 1.596664e-09 2.1482462e-10 -13.608429 15821.319 14896.483 19084.851 0.012499497 1.596664e-09 2.1482462e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 72 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212892 ave 212892 max 212892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212892 Ave neighs/atom = 2956.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064402619 0.011209442 0.0073756269) to (21.380798 6.105059 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073756269) to (21.380798 6.1065899 4.1768444) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3199277e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8709301e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1155984e-15) triclinic box = (0.064402619 0.011212253 0.0073774764) to (21.380798 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374259 estimated absolute RMS force accuracy = 1.715245e-05 estimated relative force accuracy = 1.1911717e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.02469597 -13.608487 14389.102 13609.232 17536.968 -0.01630749 -5.1859792e-09 -6.0489877e-10 -13.608487 14389.102 13609.232 17536.968 -0.01630749 -5.1859792e-09 -6.0489877e-10 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212684 ave 212684 max 212684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212684 Ave neighs/atom = 2953.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064418765 0.011212253 0.0073774764) to (21.386158 6.1065899 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073774764) to (21.386158 6.1081208 4.1778918) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3217632e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8721515e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1163797e-15) triclinic box = (0.064418765 0.011215063 0.0073793258) to (21.386158 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374003 estimated absolute RMS force accuracy = 1.7150853e-05 estimated relative force accuracy = 1.1910608e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.022364953 -13.608537 12959.94 12324.669 15993.629 -0.021557146 -2.3344155e-09 7.4769999e-10 -13.608537 12959.94 12324.669 15993.629 -0.021557146 -2.3344155e-09 7.4769999e-10 Loop time of 1.102e-06 on 1 procs for 0 steps with 72 atoms 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212572 ave 212572 max 212572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212572 Ave neighs/atom = 2952.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06443491 0.011215063 0.0073793258) to (21.391518 6.1081208 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073793258) to (21.391518 6.1096516 4.1789391) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3235987e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8733729e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1171609e-15) triclinic box = (0.06443491 0.011217874 0.0073811753) to (21.391518 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373748 estimated absolute RMS force accuracy = 1.7149261e-05 estimated relative force accuracy = 1.1909503e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.020045612 -13.608583 11534.659 11042.96 14455.07 -0.005210281 8.291618e-09 3.5601124e-09 -13.608583 11534.659 11042.96 14455.07 -0.005210281 8.291618e-09 3.5601124e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212332 ave 212332 max 212332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212332 Ave neighs/atom = 2949.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064451055 0.011217874 0.0073811753) to (21.396878 6.1096516 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073811753) to (21.396878 6.1111825 4.1799865) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3254341e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8745943e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1179422e-15) triclinic box = (0.064451055 0.011220685 0.0073830248) to (21.396878 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373492 estimated absolute RMS force accuracy = 1.7147676e-05 estimated relative force accuracy = 1.1908402e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.017744529 -13.608624 10115.526 9768.2143 12921.121 0.012210457 -1.0931041e-08 -3.5246988e-10 -13.608624 10115.526 9768.2143 12921.121 0.012210457 -1.0931041e-08 -3.5246988e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212268 ave 212268 max 212268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212268 Ave neighs/atom = 2948.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0644672 0.011220685 0.0073830248) to (21.402238 6.1111825 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073830248) to (21.402238 6.1127133 4.1810339) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3272696e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8758157e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1187234e-15) triclinic box = (0.0644672 0.011223496 0.0073848742) to (21.402238 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373236 estimated absolute RMS force accuracy = 1.7146097e-05 estimated relative force accuracy = 1.1907305e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.015430664 -13.608662 8698.6535 8496.4716 11391.149 -0.016093831 -3.8045235e-09 1.6543452e-09 -13.608662 8698.6535 8496.4716 11391.149 -0.016093831 -3.8045235e-09 1.6543452e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212116 ave 212116 max 212116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212116 Ave neighs/atom = 2946.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064483345 0.011223496 0.0073848742) to (21.407598 6.1127133 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073848742) to (21.407598 6.1142442 4.1820812) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3291051e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8770371e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1195046e-15) triclinic box = (0.064483345 0.011226307 0.0073867237) to (21.407598 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372981 estimated absolute RMS force accuracy = 1.7144524e-05 estimated relative force accuracy = 1.1906213e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.013117598 -13.608696 7287.3177 7226.6716 9867.5404 0.0052834851 6.7388065e-10 4.9240847e-10 -13.608696 7287.3177 7226.6716 9867.5404 0.0052834851 6.7388065e-10 4.9240847e-10 Loop time of 1.162e-06 on 1 procs for 0 steps with 72 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211980 ave 211980 max 211980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211980 Ave neighs/atom = 2944.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06449949 0.011226307 0.0073867237) to (21.412958 6.1142442 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073867237) to (21.412958 6.115775 4.1831286) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3309406e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8782585e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1202859e-15) triclinic box = (0.06449949 0.011229117 0.0073885731) to (21.412958 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372725 estimated absolute RMS force accuracy = 1.7142957e-05 estimated relative force accuracy = 1.1905125e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.010831193 -13.608712 5881.3354 5961.863 8348.8889 0.0026266513 -7.5686402e-09 -4.1020652e-10 -13.608712 5881.3354 5961.863 8348.8889 0.0026266513 -7.5686402e-09 -4.1020652e-10 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211812 ave 211812 max 211812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211812 Ave neighs/atom = 2941.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064515635 0.011229117 0.0073885731) to (21.418318 6.115775 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073885731) to (21.418318 6.1173059 4.1841759) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3327761e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8794799e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1210671e-15) triclinic box = (0.064515635 0.011231928 0.0073904226) to (21.418318 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837247 estimated absolute RMS force accuracy = 1.7141397e-05 estimated relative force accuracy = 1.1904041e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0085463826 -13.60874 4477.7819 4702.2538 6834.9769 0.0066282674 1.6896488e-09 2.6009683e-09 -13.60874 4477.7819 4702.2538 6834.9769 0.0066282674 1.6896488e-09 2.6009683e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211756 ave 211756 max 211756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211756 Ave neighs/atom = 2941.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06453178 0.011231928 0.0073904226) to (21.423678 6.1173059 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.0073904226) to (21.423678 6.1188368 4.1852233) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3346116e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8807013e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1218484e-15) triclinic box = (0.06453178 0.011234739 0.007392272) to (21.423678 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372215 estimated absolute RMS force accuracy = 1.7139843e-05 estimated relative force accuracy = 1.1902962e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0062514417 -13.60876 3079.9507 3443.6595 5326.1873 -0.02445717 -9.3421168e-10 2.9959323e-09 -13.60876 3079.9507 3443.6595 5326.1873 -0.02445717 -9.3421168e-10 2.9959323e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211580 ave 211580 max 211580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211580 Ave neighs/atom = 2938.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064547925 0.011234739 0.007392272) to (21.429038 6.1188368 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.007392272) to (21.429038 6.1203676 4.1862706) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3364471e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8819227e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1226296e-15) triclinic box = (0.064547925 0.01123755 0.0073941215) to (21.429038 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371959 estimated absolute RMS force accuracy = 1.7138296e-05 estimated relative force accuracy = 1.1901888e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0039652118 -13.608764 1686.4933 2191.5766 3822.0356 -0.0053856618 8.5441027e-09 1.2749414e-09 -13.608764 1686.4933 2191.5766 3822.0356 -0.0053856618 8.5441027e-09 1.2749414e-09 Loop time of 1.272e-06 on 1 procs for 0 steps with 72 atoms 157.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.272e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211484 ave 211484 max 211484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211484 Ave neighs/atom = 2937.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06456407 0.01123755 0.0073941215) to (21.434398 6.1203676 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073941215) to (21.434398 6.1218985 4.187318) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3382826e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8831441e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1234109e-15) triclinic box = (0.06456407 0.011240361 0.0073959709) to (21.434398 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371704 estimated absolute RMS force accuracy = 1.7136755e-05 estimated relative force accuracy = 1.1900818e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0022179517 -13.608772 297.49525 944.0616 2320.2529 -0.0091504012 -1.6266365e-09 -1.8443145e-10 -13.608772 297.49525 944.0616 2320.2529 -0.0091504012 -1.6266365e-09 -1.8443145e-10 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211372 ave 211372 max 211372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211372 Ave neighs/atom = 2935.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064580215 0.011240361 0.0073959709) to (21.439758 6.1218985 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073959709) to (21.439758 6.1234293 4.1883653) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3401181e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8843655e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1241921e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0020015823 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865977 -2.3601659e-09 -1.7799276e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865977 -2.3601659e-09 -1.7799276e-09 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211356 ave 211356 max 211356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211356 Ave neighs/atom = 2935.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06459636 0.011243171 0.0073978204) to (21.445118 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073978204) to (21.445118 6.1249602 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8855869e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1249734e-15) triclinic box = (0.06459636 0.011245982 0.0073996698) to (21.445118 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371194 estimated absolute RMS force accuracy = 1.7133693e-05 estimated relative force accuracy = 1.1898691e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0028487122 -13.608778 -2468.1883 -1544.9313 -665.33236 -0.0174564 1.5291133e-09 -7.1090194e-10 -13.608778 -2468.1883 -1544.9313 -665.33236 -0.0174564 1.5291133e-09 -7.1090194e-10 Loop time of 1.042e-06 on 1 procs for 0 steps with 72 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211132 ave 211132 max 211132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211132 Ave neighs/atom = 2932.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064612505 0.011245982 0.0073996698) to (21.450478 6.1249602 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0073996698) to (21.450478 6.126491 4.19046) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.343789e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8868083e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1257546e-15) triclinic box = (0.064612505 0.011248793 0.0074015193) to (21.450478 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370939 estimated absolute RMS force accuracy = 1.7132172e-05 estimated relative force accuracy = 1.1897635e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0051105419 -13.608759 -3843.2274 -2778.1654 -2151.0065 -0.034677684 -6.763526e-09 -1.5533683e-10 -13.608759 -3843.2274 -2778.1654 -2151.0065 -0.034677684 -6.763526e-09 -1.5533683e-10 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211020 ave 211020 max 211020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211020 Ave neighs/atom = 2930.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06462865 0.011248793 0.0074015193) to (21.455838 6.126491 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074015193) to (21.455838 6.1280219 4.1915074) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.3456245e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8880297e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1265358e-15) triclinic box = (0.06462865 0.011251604 0.0074033688) to (21.455838 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370684 estimated absolute RMS force accuracy = 1.7130658e-05 estimated relative force accuracy = 1.1896583e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0073602285 -13.60875 -5215.3528 -4011.8573 -3633.6635 -0.0059259066 4.2382702e-09 2.1172096e-09 -13.60875 -5215.3528 -4011.8573 -3633.6635 -0.0059259066 4.2382702e-09 2.1172096e-09 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210836 ave 210836 max 210836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210836 Ave neighs/atom = 2928.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064644795 0.011251604 0.0074033688) to (21.461198 6.1280219 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074033688) to (21.461198 6.1295528 4.1925547) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.34746e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8892511e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1273171e-15) triclinic box = (0.064644795 0.011254415 0.0074052182) to (21.461198 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370429 estimated absolute RMS force accuracy = 1.7129151e-05 estimated relative force accuracy = 1.1895537e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0096100576 -13.608732 -6580.187 -5241.2165 -5108.7966 -0.0047260767 -3.584384e-09 1.0167154e-10 -13.608732 -6580.187 -5241.2165 -5108.7966 -0.0047260767 -3.584384e-09 1.0167154e-10 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210644 ave 210644 max 210644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210644 Ave neighs/atom = 2925.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06466094 0.011254415 0.0074052182) to (21.466557 6.1295528 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074052182) to (21.466557 6.1310836 4.1936021) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.3492955e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8904725e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1280983e-15) triclinic box = (0.06466094 0.011257225 0.0074070677) to (21.466557 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370174 estimated absolute RMS force accuracy = 1.712765e-05 estimated relative force accuracy = 1.1894495e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.01186161 -13.608706 -7946.2217 -6466.817 -6579.9216 0.0071610857 1.5599158e-09 2.4740341e-09 -13.608706 -7946.2217 -6466.817 -6579.9216 0.0071610857 1.5599158e-09 2.4740341e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 117.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210548 ave 210548 max 210548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210548 Ave neighs/atom = 2924.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064677085 0.011257225 0.0074070677) to (21.471917 6.1310836 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074070677) to (21.471917 6.1326145 4.1946494) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.351131e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8916939e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1288796e-15) triclinic box = (0.064677085 0.011260036 0.0074089171) to (21.471917 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369919 estimated absolute RMS force accuracy = 1.7126157e-05 estimated relative force accuracy = 1.1893458e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.014104575 -13.608681 -9305.4207 -7689.4524 -8049.7121 0.020390853 -3.0359697e-09 5.093153e-10 -13.608681 -9305.4207 -7689.4524 -8049.7121 0.020390853 -3.0359697e-09 5.093153e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210404 ave 210404 max 210404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210404 Ave neighs/atom = 2922.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.06469323 0.011260036 0.0074089171) to (21.477277 6.1326145 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074089171) to (21.477277 6.1341453 4.1956968) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.3529665e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8929152e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1296608e-15) triclinic box = (0.06469323 0.011262847 0.0074107666) to (21.477277 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369664 estimated absolute RMS force accuracy = 1.7124671e-05 estimated relative force accuracy = 1.1892426e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.016327089 -13.60865 -10662.609 -8906.0125 -9512.3842 -0.015112654 1.1427143e-08 1.5417259e-09 -13.60865 -10662.609 -8906.0125 -9512.3842 -0.015112654 1.1427143e-08 1.5417259e-09 Loop time of 1.182e-06 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.182e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210252 ave 210252 max 210252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210252 Ave neighs/atom = 2920.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064709375 0.011262847 0.0074107666) to (21.482637 6.1341453 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.0074107666) to (21.482637 6.1356762 4.1967442) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.354802e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.8941366e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1304421e-15) triclinic box = (0.064709375 0.011265658 0.007412616) to (21.482637 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836941 estimated absolute RMS force accuracy = 1.7123192e-05 estimated relative force accuracy = 1.1891399e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.018566032 -13.608615 -12014.201 -10121.253 -10968.209 0.0083302563 -6.6314982e-09 5.5086676e-10 -13.608615 -12014.201 -10121.253 -10968.209 0.0083302563 -6.6314982e-09 5.5086676e-10 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210156 ave 210156 max 210156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210156 Ave neighs/atom = 2918.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064725521 0.011265658 0.007412616) to (21.487997 6.1356762 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.007412616) to (21.487997 6.137207 4.1977915) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3566374e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.895358e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1312233e-15) triclinic box = (0.064725521 0.011268469 0.0074144655) to (21.487997 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369155 estimated absolute RMS force accuracy = 1.712172e-05 estimated relative force accuracy = 1.1890376e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.020801414 -13.608572 -13361.907 -11330.557 -12420.821 0.0081065253 -2.496877e-09 8.0328807e-11 -13.608572 -13361.907 -11330.557 -12420.821 0.0081065253 -2.496877e-09 8.0328807e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210012 ave 210012 max 210012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210012 Ave neighs/atom = 2916.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064741666 0.011268469 0.0074144655) to (21.493357 6.137207 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074144655) to (21.493357 6.1387379 4.1988389) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3584729e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8965794e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1320045e-15) triclinic box = (0.064741666 0.011271279 0.0074163149) to (21.493357 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183689 estimated absolute RMS force accuracy = 1.7120256e-05 estimated relative force accuracy = 1.1889359e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.023017873 -13.608523 -14703.733 -12536.563 -13870.969 0.0085632608 3.308066e-09 4.7725612e-10 -13.608523 -14703.733 -12536.563 -13870.969 0.0085632608 3.308066e-09 4.7725612e-10 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 atoms 227.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209980 ave 209980 max 209980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209980 Ave neighs/atom = 2916.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064757811 0.011271279 0.0074163149) to (21.498717 6.1387379 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074163149) to (21.498717 6.1402688 4.1998862) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3603084e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8978008e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.1327858e-15) triclinic box = (0.064757811 0.01127409 0.0074181644) to (21.498717 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368646 estimated absolute RMS force accuracy = 1.7118798e-05 estimated relative force accuracy = 1.1888348e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.025223604 -13.608474 -16040.912 -13738.968 -15312.027 -0.012139727 -4.4496389e-09 4.0057919e-10 -13.608474 -16040.912 -13738.968 -15312.027 -0.012139727 -4.4496389e-09 4.0057919e-10 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209820 ave 209820 max 209820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209820 Ave neighs/atom = 2914.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064773956 0.01127409 0.0074181644) to (21.504077 6.1402688 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074181644) to (21.504077 6.1417996 4.2009336) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3621439e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.8990222e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.133567e-15) triclinic box = (0.064773956 0.011276901 0.0074200139) to (21.504077 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368391 estimated absolute RMS force accuracy = 1.7117349e-05 estimated relative force accuracy = 1.1887341e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.027436743 -13.608419 -17375.363 -14939.415 -16752.248 -0.030482347 -2.6329385e-10 1.9438399e-09 -13.608419 -17375.363 -14939.415 -16752.248 -0.030482347 -2.6329385e-10 1.9438399e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209724 ave 209724 max 209724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209724 Ave neighs/atom = 2912.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064790101 0.011276901 0.0074200139) to (21.509437 6.1417996 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074200139) to (21.509437 6.1433305 4.2019809) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3639794e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.9002436e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1343483e-15) triclinic box = (0.064790101 0.011279712 0.0074218633) to (21.509437 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368137 estimated absolute RMS force accuracy = 1.7115907e-05 estimated relative force accuracy = 1.1886339e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.029652963 -13.608357 -18705.675 -16133.886 -18188.58 0.00013255698 4.6878429e-09 1.119941e-09 -13.608357 -18705.675 -16133.886 -18188.58 0.00013255698 4.6878429e-09 1.119941e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 atoms 229.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209628 ave 209628 max 209628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209628 Ave neighs/atom = 2911.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064806246 0.011279712 0.0074218633) to (21.514797 6.1433305 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074218633) to (21.514797 6.1448613 4.2030283) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3658149e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.901465e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1351295e-15) triclinic box = (0.064806246 0.011282522 0.0074237128) to (21.514797 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367883 estimated absolute RMS force accuracy = 1.7114472e-05 estimated relative force accuracy = 1.1885343e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.031846929 -13.608287 -20028.806 -17324.692 -19614.071 -0.008212652 -6.3524986e-09 -2.2858526e-09 -13.608287 -20028.806 -17324.692 -19614.071 -0.008212652 -6.3524986e-09 -2.2858526e-09 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209580 ave 209580 max 209580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209580 Ave neighs/atom = 2910.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064822391 0.011282522 0.0074237128) to (21.520157 6.1448613 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074237128) to (21.520157 6.1463922 4.2040756) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3676504e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9026864e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.1359108e-15) triclinic box = (0.064822391 0.011285333 0.0074255622) to (21.520157 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367628 estimated absolute RMS force accuracy = 1.7113046e-05 estimated relative force accuracy = 1.1884352e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.034036399 -13.608219 -21349.502 -18511.599 -21038.847 -0.0011476133 -3.5488517e-09 -1.5131802e-09 -13.608219 -21349.502 -18511.599 -21038.847 -0.0011476133 -3.5488517e-09 -1.5131802e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209500 ave 209500 max 209500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209500 Ave neighs/atom = 2909.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064838536 0.011285333 0.0074255622) to (21.525517 6.1463922 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074255622) to (21.525517 6.147923 4.205123) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3694859e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9039078e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.136692e-15) triclinic box = (0.064838536 0.011288144 0.0074274117) to (21.525517 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367374 estimated absolute RMS force accuracy = 1.7111627e-05 estimated relative force accuracy = 1.1883367e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.036232254 -13.608146 -22669.786 -19696.843 -22462.167 0.012843199 -1.0021405e-08 -6.682606e-10 -13.608146 -22669.786 -19696.843 -22462.167 0.012843199 -1.0021405e-08 -6.682606e-10 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209436 ave 209436 max 209436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209436 Ave neighs/atom = 2908.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064854681 0.011288144 0.0074274117) to (21.530877 6.147923 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074274117) to (21.530877 6.1494539 4.2061703) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3713214e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9051292e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1374732e-15) triclinic box = (0.064854681 0.011290955 0.0074292611) to (21.530877 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1836712 estimated absolute RMS force accuracy = 1.7110216e-05 estimated relative force accuracy = 1.1882387e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.038427545 -13.608063 -23980.639 -20874.458 -23879.545 0.022558074 8.931247e-09 3.4773326e-09 -13.608063 -23980.639 -20874.458 -23879.545 0.022558074 8.931247e-09 3.4773326e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209420 ave 209420 max 209420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209420 Ave neighs/atom = 2908.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064870826 0.011290955 0.0074292611) to (21.536237 6.1494539 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074292611) to (21.536237 6.1509848 4.2072177) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3731568e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.9063506e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1382545e-15) triclinic box = (0.064870826 0.011293766 0.0074311106) to (21.536237 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366866 estimated absolute RMS force accuracy = 1.7108812e-05 estimated relative force accuracy = 1.1881413e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.040590772 -13.607976 -25289.703 -22047.833 -25290.677 -0.0086038507 -1.1340291e-09 1.0747954e-09 -13.607976 -25289.703 -22047.833 -25290.677 -0.0086038507 -1.1340291e-09 1.0747954e-09 Loop time of 9.81e-07 on 1 procs for 0 steps with 72 atoms 305.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209420 ave 209420 max 209420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209420 Ave neighs/atom = 2908.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064886971 0.011293766 0.0074311106) to (21.541597 6.1509848 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.0074311106) to (21.541597 6.1525156 4.208265) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3749923e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.907572e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.1390357e-15) triclinic box = (0.064886971 0.011296576 0.00743296) to (21.541597 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366612 estimated absolute RMS force accuracy = 1.7107417e-05 estimated relative force accuracy = 1.1880444e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.042770764 -13.607892 -26595.043 -23223.648 -26698.328 0.011492207 9.2040165e-10 1.7993242e-09 -13.607892 -26595.043 -23223.648 -26698.328 0.011492207 9.2040165e-10 1.7993242e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209388 ave 209388 max 209388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209388 Ave neighs/atom = 2908.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.064903116 0.011296576 0.00743296) to (21.546957 6.1525156 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.00743296) to (21.546957 6.1540465 4.2093124) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3768278e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9087934e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.139817e-15) triclinic box = (0.064903116 0.011299387 0.0074348095) to (21.546957 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366358 estimated absolute RMS force accuracy = 1.710603e-05 estimated relative force accuracy = 1.1879481e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.044950327 -13.607798 -27898.952 -24392.975 -28103.085 -0.013434259 2.8105133e-09 4.0874772e-09 -13.607798 -27898.952 -24392.975 -28103.085 -0.013434259 2.8105133e-09 4.0874772e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209340 ave 209340 max 209340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209340 Ave neighs/atom = 2907.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 188.49627102576116044 found at scale 1 at step number 0 Changing box ... triclinic box = (0.064580215 0.011299387 0.0074348095) to (21.439758 6.1540465 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0074348095) to (21.439758 6.1234293 4.2103597) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3786633e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.9100148e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1405982e-15) triclinic box = (0.064580215 0.011243171 0.0073978204) to (21.439758 6.1234293 4.1894127) with tilt (7.3419535e-15 4.8855869e-15 -3.1249734e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371449 estimated absolute RMS force accuracy = 1.713522e-05 estimated relative force accuracy = 1.1899752e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 143 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 32.43 | 32.43 | 32.43 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865043 -1.5066259e-09 -1.5973767e-09 -13.608781 -1088.2889 -302.12086 824.92092 0.00049865043 -1.5066259e-09 -1.5973767e-09 148 0 -13.608782 -785.50009 -201.03477 710.20106 0.0049086578 -8.6784732e-09 -4.533871e-10 -13.608782 -785.50009 -201.03477 710.20106 0.0049086578 -8.6784732e-09 -4.533871e-10 Loop time of 0.18287 on 1 procs for 5 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6087811249334 -13.6087823386439 -13.6087823386439 Force two-norm initial, final = 0.47697391 0.36757679 Force max component initial, final = 0.37114426 0.26790492 Final line search alpha, max atom move = 5.8322931e-06 1.5625e-06 Iterations, force evaluations = 5 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1716 | 0.1716 | 0.1716 | 0.0 | 93.83 Bond | 1.933e-05 | 1.933e-05 | 1.933e-05 | 0.0 | 0.01 Kspace | 0.00067856 | 0.00067856 | 0.00067856 | 0.0 | 0.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043174 | 0.0043174 | 0.0043174 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.473e-05 | 1.473e-05 | 1.473e-05 | 0.0 | 0.01 Other | | 0.006244 | | | 3.41 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211356 ave 211356 max 211356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211356 Ave neighs/atom = 2935.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837147 estimated absolute RMS force accuracy = 1.7135521e-05 estimated relative force accuracy = 1.1899961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 148 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 148 0.0020222747 -13.608782 -785.54261 -201.06952 710.20119 0.0049088668 -4.7102642e-09 1.3579611e-10 -13.608782 -785.54261 -201.06952 710.20119 0.0049088668 -4.7102642e-09 1.3579611e-10 163 0.0019410319 -13.608782 -790.73258 -196.39983 710.00723 -0.013049646 -4.1609493e-09 -1.8090509e-09 -13.608782 -790.73258 -196.39983 710.00723 -0.013049646 -4.1609493e-09 -1.8090509e-09 Loop time of 0.124958 on 1 procs for 15 steps with 72 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6087823385291 -13.608782177916 -13.6087818902576 Force two-norm initial, final = 0.011187311 0.0099459602 Force max component initial, final = 0.0020222747 0.0019410319 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12114 | 0.12114 | 0.12114 | 0.0 | 96.95 Bond | 1.1051e-05 | 1.1051e-05 | 1.1051e-05 | 0.0 | 0.01 Kspace | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030392 | 0.0030392 | 0.0030392 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002751 | | | 0.22 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19800 ave 19800 max 19800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211276 ave 211276 max 211276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211276 Ave neighs/atom = 2934.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (21.3723720778315, 0.0, 0.0) Angstrom Relaxed b = (-4.70686904341194e-10, 6.11196723503706, 0.0) Angstrom Relaxed c = (-4.85233671432983e-15, -4.13413977451821e-15, 4.18244701110709) Angstrom Energy per atom = -13.6087818902576 eV/atom ====================================== 21.3723720778315 6.11196723503706 4.18244701110709 -4.70686904341194e-10 -4.85233671432983e-15 -4.13413977451821e-15 -13.6087818902576 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837147 estimated absolute RMS force accuracy = 1.7135521e-05 estimated relative force accuracy = 1.1899961e-06 KSpace vectors: actual max1d max3d = 40 5 665 kxmax kymax kzmax = 5 2 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:326) Total wall time: 0:00:03 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0